3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase ID: 122306
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c(onc1C)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C8H12N2O2/c1-5-7(3-4-8(9)11)6(2)12-10-5/h3-4H2,1-2H3,(H2,9,11)
• InChIKey: LPZXCKTYOUCOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC Traditional name: 3-(dimethyl-1,2-oxazol-4-yl)propanamide
• Synonyms: 3-(3,5-dimethylisoxazol-4-yl)propanamide

Database IDs

• PubChem SID: 162216659
• PubChem CID: 16394867

CALCULATED PROPERTIES

• Acid pKa: 15.421433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.055956926
• LogD (pH = 7.4): -0.05590363
• Log P: -0.05590295
• Molar Refractivity: 44.972 cm^3
• Polarizability: 16.61961 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true